ReviewPhysical chemistry chemical physics : PCCP2022
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
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Review in Physical chemistry chemical physics : PCCP, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 66 papers.
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66citing papers in PubMed
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Who cites it
66 citing papers in PubMed.
- Soft Computing Approaches toward Density-Based Analysis of Many-Electron Systems.ACS physical chemistry Au · 2026Review
- The Different Levels of Quantum: A Methodological-Philosophical Portrait of Computational Quantum Chemistry.ACS physical chemistry Au · 2026Review
- Predicting Density and Elucidating the Thermodynamic Drivers of Viscosity in Carboxy-Functionalized Imidazolium Ionic Liquids.Molecules (Basel, Switzerland) · 2026Article
- Exactly Factorized Molecular Kohn-Sham Density Functional Theory.Journal of computational chemistry · 2026Article
- CataCon: a contrastive graph representation learning framework for catalyst prediction.Journal of cheminformatics · 2026Article
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- When Do Band Gap Calculations Agree with Experiments in Monolayer-Protected CuThe journal of physical chemistry. C, Nanomaterials and interfaces · 2026Article
- Data-Driven Learning of Optimal Position-Dependent Exact-Exchange Energy Density Mixing for Improved Density Functionals.The journal of physical chemistry. A · 2026Review
- Article
- Advancing the Frontiers: Contemporary Achievements and Future Directions in Density Functional Theory Calculations.Molecules (Basel, Switzerland) · 2026Article
- Local-Hybrid Functional With a Composite Local Mixing Function Built From a Neural Network and a Strong-Correlation Model.Journal of computational chemistry · 2026Article
- Predicting the Redox Potentials and Hammett Parameters of Quinone Derivatives with the Information-Theoretic Approach.Entropy (Basel, Switzerland) · 2026Article
- Enriching microbes capable of fluorotelomer acid defluorination: thermodynamic constraints and experimental challenges.NPJ emerging contaminants · 2026Article
- Synthesis, antimicrobial evaluation, and computational investigation of new triazine-based compounds via DFT and molecular docking.Scientific reports · 2025Article
- A Review of Global Optimization Methods for Molecular Structures: Algorithms, Applications and Perspectives.Journal of computational chemistry · 2025Review
- Perspective on Many-Body Methods for Molecular Polaritonic Systems.Journal of chemical theory and computation · 2025Review
- VNFlow: integration of variational autoencoders and normalizing flows for novel molecular design.Journal of cheminformatics · 2025Article
- Comparative quantum chemical analysis of dexamethasone and hydrocortisone: electronic structure, and reactivity indices using DFT.Journal of molecular modeling · 2025Article
- Understanding DFT Uncertainties for More Reliable Reactivity Predictions by Advancing the Analysis of Error Sources.Journal of chemical theory and computation · 2025Article
- Optimization of B97-Type Density Functional Approximation, Global Hybrid, and Range-Separated Hybrid Energy Functionals with the D4 Dispersion Corrections in TAO-DFT.Journal of chemical theory and computation · 2025Article
6 more citing papers are in PubMed but not listed here.
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Authors and funding
70 authors.
Andrew M TealeSchool of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD, UK. andrew.teale@nottingham.ac.uk.ORCID http://orcid.org/0000-0001-9617-1143
Trygve HelgakerHylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway. trygve.helgaker@kjemi.uio.no.ORCID http://orcid.org/0000-0002-5032-8392
Andreas SavinLaboratoire de Chimie Théorique, CNRS and Sorbonne University, 4 Place Jussieu, CEDEX 05, 75252 Paris, France. andreas.savin@lct.jussieu.fr.ORCID http://orcid.org/0000-0001-8401-8037
Carlo AdamoPSL University, CNRS, ChimieParisTech-PSL, Institute of Chemistry for Health and Life Sciences, i-CLeHS, 11 rue P. et M. Curie, 75005 Paris, France. carlo-adamo@chimie-paristech.fr.ORCID http://orcid.org/0000-0002-2638-2735
Bálint AradiBremen Center for Computational Materials Science, University of Bremen, P.O. Box 330440, D-28334 Bremen, Germany. aradi@uni-bremen.de.ORCID http://orcid.org/0000-0001-7182-841X
Alexei V ArbuznikovTechnische Universität Berlin, Institut für Chemie, Theoretische Chemie/Quantenchemie, Sekr. C7, Straße des 17. Juni 135, 10623, Berlin. alexey.arbuznikov@tu-berlin.de.ORCID http://orcid.org/0000-0001-6113-7121
Paul W AyersMcMaster University, Hamilton, Ontario, Canada. ayers@mcmaster.ca.ORCID http://orcid.org/0000-0003-2605-3883
Evert Jan BaerendsDepartment of Chemistry and Pharmaceutical Sciences, Faculty of Science, Vrije Universiteit, De Boelelaan 1083, 1081HV Amsterdam, The Netherlands. e.j.baerends@vu.nl.ORCID http://orcid.org/0000-0002-3045-4906
Vincenzo BaroneScuola Normale Superiore, Piazza dei Cavalieri 7, 56125 Pisa, Italy. vincenzo.barone@sns.it.ORCID http://orcid.org/0000-0001-6420-4107
Patrizia CalaminiciDepartamento de Química, Centro de Investigación y de Estudios Avanzados (Cinvestav), CDMX, 07360, Mexico. akoster@cinvestav.mx.ORCID http://orcid.org/0000-0001-9842-4271
Eric CancèsCERMICS, Ecole des Ponts and Inria Paris, 6 Avenue Blaise Pascal, 77455 Marne-la-Vallée, France. cances@cermics.enpc.fr.ORCID http://orcid.org/0000-0002-8876-8254
Emily A CarterDepartment of Mechanical and Aerospace Engineering and the Andlinger Center for Energy and the Environment, Princeton University, Princeton, NJ 08544-5263, USA. eac@princeton.edu.ORCID http://orcid.org/0000-0001-7330-7554
Pratim Kumar ChattarajDepartment of Chemistry, Indian Institute of Technology, Kharagpur, 721302, India. pkc@chem.iitkgp.ac.in.ORCID http://orcid.org/0000-0002-5650-7666
Henry ChermetteInstitut Sciences Analytiques, Université Claude Bernard Lyon1, CNRS UMR 5280, 69622 Villeurbanne, France. henry.chermette@univ-lyon1.fr.ORCID http://orcid.org/0000-0002-5890-7479
Ilaria CiofiniPSL University, CNRS, ChimieParisTech-PSL, Institute of Chemistry for Health and Life Sciences, i-CLeHS, 11 rue P. et M. Curie, 75005 Paris, France. carlo-adamo@chimie-paristech.fr.ORCID http://orcid.org/0000-0002-5391-4522
T Daniel CrawfordDepartment of Chemistry, Virginia Tech, Blacksburg, VA 24061, USA. crawdad@vt.edu.ORCID http://orcid.org/0000-0002-7961-7016
Frank De ProftResearch Group of General Chemistry (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, B-1050 Brussels, Belgium. fdeprof@vub.be.ORCID http://orcid.org/0000-0003-4900-7513
John F DobsonGriffith University, Nathan, Queensland 4111, Australia. j.dobson@griffith.edu.au.ORCID http://orcid.org/0000-0002-7582-1378
Claudia DraxlInstitut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, 12489 Berlin, Germany. claudia.draxl@physik.hu-berlin.de.ORCID http://orcid.org/0000-0003-3523-6657
Thomas FrauenheimBremen Center for Computational Materials Science, University of Bremen, P.O. Box 330440, D-28334 Bremen, Germany. aradi@uni-bremen.de.
Emmanuel FromagerLaboratoire de Chimie Quantique, Institut de Chimie, CNRS/Université de Strasbourg, 4 rue Blaise Pascal, 67000 Strasbourg, France. fromagere@unistra.fr.ORCID http://orcid.org/0000-0002-1099-4913
Patricio FuentealbaDepartamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile. pfuentea@hotmail.es.ORCID http://orcid.org/0000-0002-3138-8189
Laura GagliardiDepartment of Chemistry, Pritzker School of Molecular Engineering, The James Franck Institute, and Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, USA. lgagliardi@uchicago.edu.ORCID http://orcid.org/0000-0001-5227-1396
Giulia GalliPritzker School of Molecular Engineering and Department of Chemistry, The University of Chicago, Chicago, IL, USA. gagalli@uchicago.edu.ORCID http://orcid.org/0000-0002-8001-5290
Jiali GaoInstitute of Systems and Physical Biology, Shenzhen Bay Laboratory, Shenzhen 518055, China. jiali@jialigao.org.ORCID http://orcid.org/0000-0003-0106-7154
Paul GeerlingsResearch Group of General Chemistry (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, B-1050 Brussels, Belgium. fdeprof@vub.be.ORCID http://orcid.org/0000-0003-1897-7285
Nikitas GidopoulosDepartment of Physics, Durham University, South Road, Durham DH1 3LE, UK. nikitas.gidopoulos@durham.ac.uk.ORCID http://orcid.org/0000-0002-0084-3548
Peter M W GillSchool of Chemistry, University of Sydney, Camperdown NSW 2006, Australia. p.gill@sydney.edu.au.ORCID http://orcid.org/0000-0003-1042-6331
Paola Gori-GiorgiDepartment of Chemistry and Pharmaceutical Sciences, Amsterdam Institute of Molecular and Life Sciences (AIMMS), Faculty of Science, Vrije Universiteit, De Boelelaan 1083, 1081HV Amsterdam, The Netherlands. p.gorigiorgi@vu.nl.ORCID http://orcid.org/0000-0002-5952-1172
Andreas GörlingChair of Theoretical Chemistry, University of Erlangen-Nuremberg, Egerlandstrasse 3, 91058 Erlangen, Germany. andreas.goerling@fau.de.ORCID http://orcid.org/0000-0002-1831-3318
Tim GouldQld Micro- and Nanotechnology Centre, Griffith University, Gold Coast, Qld 4222, Australia. t.gould@griffith.edu.au.ORCID http://orcid.org/0000-0002-7191-9124
Stefan GrimmeMulliken Center for Theoretical Chemistry, University of Bonn, Beringstrasse 4, 53115 Bonn, Germany. grimme@thch.uni-bonn.de.ORCID http://orcid.org/0000-0002-5844-4371
Oleg GritsenkoDepartment of Chemistry and Pharmaceutical Sciences, Amsterdam Institute of Molecular and Life Sciences (AIMMS), Faculty of Science, Vrije Universiteit, De Boelelaan 1083, 1081HV Amsterdam, The Netherlands. p.gorigiorgi@vu.nl.ORCID http://orcid.org/0000-0001-7481-5905
Hans Jørgen Aagaard JensenDepartment of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense M, Denmark. hjj@sdu.dk.ORCID http://orcid.org/0000-0002-8743-7381
Erin R JohnsonDepartment of Chemistry, Dalhousie University, Halifax, Nova Scotia, B3H 4R2, Canada. erin.johnson@dal.ca.ORCID http://orcid.org/0000-0002-5651-468X
Robert O JonesPeter Grünberg Institut PGI-1, Forschungszentrum Jülich, 52425 Jülich, Germany. r.jones@fz-juelich.de.ORCID http://orcid.org/0000-0003-1167-4812
Martin KauppTechnische Universität Berlin, Institut für Chemie, Theoretische Chemie/Quantenchemie, Sekr. C7, Straße des 17. Juni 135, 10623, Berlin. alexey.arbuznikov@tu-berlin.de.ORCID http://orcid.org/0000-0003-1582-2819
Andreas M KösterDepartamento de Química, Centro de Investigación y de Estudios Avanzados (Cinvestav), CDMX, 07360, Mexico. akoster@cinvestav.mx.ORCID http://orcid.org/0000-0001-9279-3455
Leeor KronikDepartment of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth, 76100, Israel. leeor.kronik@weizmann.ac.il.ORCID http://orcid.org/0000-0001-6791-8658
Anna I KrylovDepartment of Chemistry, University of Southern California, Los Angeles, California 90089, USA. krylov@usc.edu.ORCID http://orcid.org/0000-0001-6788-5016
Simen KvaalHylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway. trygve.helgaker@kjemi.uio.no.ORCID http://orcid.org/0000-0002-5118-4546
Andre LaestadiusHylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway. trygve.helgaker@kjemi.uio.no.ORCID http://orcid.org/0000-0001-7391-0396
Mel LevyDepartment of Chemistry, Tulane University, New Orleans, Louisiana, 70118, USA. mlevy@tulane.edu.ORCID http://orcid.org/0000-0002-8151-135X
Mathieu LewinCNRS & CEREMADE, Université Paris-Dauphine, PSL Research University, Place de Lattre de Tassigny, 75016 Paris, France. mathieu.lewin@math.cnrs.fr.ORCID http://orcid.org/0000-0002-1755-0207
Shubin LiuResearch Computing Center, University of North Carolina, Chapel Hill, NC 27599-3420, USA. shubin@email.unc.edu.ORCID http://orcid.org/0000-0001-9331-0427
Pierre-François LoosLaboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, France. loos@irsamc.ups-tlse.fr.ORCID http://orcid.org/0000-0003-0598-7425
Neepa T MaitraDepartment of Physics, Rutgers University at Newark, 101 Warren Street, Newark, NJ 07102, USA. neepa.maitra@rutgers.edu.ORCID http://orcid.org/0000-0002-1840-8827
Frank NeeseMax Planck Institut für Kohlenforschung, Kaiser Wilhelm Platz 1, D-45470 Mülheim an der Ruhr, Germany. neese@kofo.mpg.de.ORCID http://orcid.org/0000-0003-4691-0547
John P PerdewDepartments of Physics and Chemistry, Temple University, Philadelphia, PA 19122, USA. perdew@temple.edu.ORCID http://orcid.org/0000-0003-4237-824X
Katarzyna PernalInstitute of Physics, Lodz University of Technology, ul. Wolczanska 219, 90-924 Lodz, Poland. pernalk@gmail.com.ORCID http://orcid.org/0000-0003-1261-9065
Pascal PernotInstitut de Chimie Physique, UMR8000, CNRS and Université Paris-Saclay, Bât. 349, Campus d'Orsay, 91405 Orsay, France. pascal.pernot@universite-paris-saclay.fr.ORCID http://orcid.org/0000-0001-8586-6222
Piotr PiecuchDepartment of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA. piecuch@chemistry.msu.edu.ORCID http://orcid.org/0000-0002-7207-1815
Elisa ReboliniInstitut Laue Langevin, 71 avenue des Martyrs, 38000 Grenoble, France. rebolini@ill.fr.ORCID http://orcid.org/0000-0001-5709-5547
Lucia ReiningLaboratoire des Solides Irradiés, CNRS, CEA/DRF/IRAMIS, École Polytechnique, Institut Polytechnique de Paris, F-91120 Palaiseau, France. Lucia.Reining@polytechnique.fr.ORCID http://orcid.org/0000-0002-7411-7901
Pina RomanielloLaboratoire de Physique Théorique (UMR 5152), Université de Toulouse, CNRS, UPS, France. pina.romaniello@irsamc.ups-tlse.fr.ORCID http://orcid.org/0000-0001-8300-8320
Adrienn RuzsinszkyDepartment of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA. aruzsinszky@temple.edu.ORCID http://orcid.org/0000-0002-2200-1122
Dennis R SalahubDepartment of Chemistry, Department of Physics and Astronomy, CMS - Centre for Molecular Simulation, IQST - Institute for Quantum Science and Technology, Quantum Alberta, University of Calgary, 2500 University Drive NW, Calgary, Alberta, T2N 1N4, Canada. dsalahub@ucalgary.ca.ORCID http://orcid.org/0000-0002-9848-3762
Matthias SchefflerThe NOMAD Laboratory at the FHI of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin, Faradayweg 4-6, D-14195, Germany. scheffler@fhi-berlin.mpg.de.ORCID http://orcid.org/0000-0002-1280-9873
Peter SchwerdtfegerCentre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, 0632 Auckland, New Zealand. peter.schwerdtfeger@gmail.com.ORCID http://orcid.org/0000-0003-4845-686X
Viktor N StaroverovDepartment of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada. vstarove@uwo.ca.ORCID http://orcid.org/0000-0002-6828-3815
Jianwei SunDepartment of Physics and Engineering Physics, Tulane University, New Orleans, LA 70118, USA. jsun@tulane.edu.ORCID http://orcid.org/0000-0002-2361-6823
Erik TellgrenHylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway. trygve.helgaker@kjemi.uio.no.ORCID http://orcid.org/0000-0002-0019-4330
David J TozerDepartment of Chemistry, Durham University, South Road, Durham, DH1 3LE, UK. d.j.tozer@durham.ac.uk.ORCID http://orcid.org/0000-0002-8750-2753
Samuel B TrickeyQuantum Theory Project, Deptartment of Physics, University of Florida, Gainesville, FL 32611, USA. trickey@qtp.ufl.edu.ORCID http://orcid.org/0000-0001-9224-6304
Carsten A UllrichDepartment of Physics and Astronomy, University of Missouri, Columbia, MO 65211, USA. ullrichc@missouri.edu.ORCID http://orcid.org/0000-0003-0102-5894
Alberto VelaDepartamento de Química, Centro de Investigación y de Estudios Avanzados (Cinvestav), CDMX, 07360, Mexico. akoster@cinvestav.mx.ORCID http://orcid.org/0000-0002-2794-8622
Giovanni VignaleDepartment of Physics, University of Missouri, Columbia, MO 65203, USA. vignaleg@missouri.edu.ORCID http://orcid.org/0000-0003-3851-5790
Tomasz A WesolowskiDepartment of Physical Chemistry, Université de Genève, 30 Quai Ernest-Ansermet, 1211 Genève, Switzerland. tomasz.wesolowski@unige.ch.ORCID http://orcid.org/0000-0001-5792-4616
Xin XuShanghai Key Laboratory of Molecular Catalysis and Innovation Materials, Collaborative Innovation Centre of Chemistry for Energy Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200433, China. xxchem@fudan.edu.cn.ORCID http://orcid.org/0000-0002-5247-2937
Weitao YangDepartment of Chemistry and Physics, Duke University, Durham, NC 27516, USA. weitao.yang@duke.edu.ORCID http://orcid.org/0000-0001-5576-2828
Funding
BIOMOLECULAR INTERACTIONS AND ENZYMATIC PROCESSESR01GM046736 · NIGMS · UNIVERSITY OF MINNESOTA TWIN CITIES · PI JIALI GAO · 1993 to 2026
$6.5MCOMPUTER SIMULATIONS OF ENZYMES AND DNAR01GM061870 · NIGMS · DUKE UNIVERSITY · PI YANG, WEITAO · 2000 to 2022
$5.5MNIGMS NIH HHS R01 GM046736NIGMS NIH HHS R01 GM061870
Abstract
In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 302 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 777 entries, the paper represents a broad snapshot of DFT, anno 2022.
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